[gmx-users] Repulsion instead of adsorption
mina.maddah at yahoo.com
Tue Feb 15 21:41:52 CET 2011
I'm working on simulation of adsorption on the sheet .
I use periodic boundary conditions in two dimension (X,Y) .
in my work the initial configurations were minimized at first then system equilibrated for 100 ps and followed by 500 ps production run.
when I look at the .xtc and .gro file by " vmd " in the end of my work (after final mdrun), the particles are so much far from the sheet and realy no adsorption occur.sheet repulsed particles I also understood that after equilibration step the particle start to geting distance from sheet.
I made the parameters of force field for the sheet by own ( bonding and nonbonding ) , because a proper force field for my compound didn't exist in defualt gromacs.
why adsorption don't occur ?
any help will highly appreciated.
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